methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate

C19H21N3O5 — CID 87015466

IUPACmethyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(N(C)CCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5/c1-21(11-10-14-6-4-3-5-7-14)16-9-8-15(12-17(16)22(25)26)19(24)20-13-18(23)27-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,24)
InChIKeyKJCVMERBBLPYOA-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.18
Rot. Bonds8

About methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate

methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate (PubChem CID 87015466) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate
PubChem CID87015466
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namemethyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(N(C)CCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5/c1-21(11-10-14-6-4-3-5-7-14)16-9-8-15(12-17(16)22(25)26)19(24)20-13-18(23)27-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,24)
InChIKeyKJCVMERBBLPYOA-UHFFFAOYSA-N
XLogP2.18
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122065020
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
4-[2-aminoethyl(methyl)amino]-N-ethyl-3-nitrobenzamide
CID 82991985
3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid
CID 108745373
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide
CID 4663817
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate (CID 87015466) is methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(N(C)CCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate?
The InChIKey is KJCVMERBBLPYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-21(11-10-14-6-4-3-5-7-14)16-9-8-15(12-17(16)22(25)26)19(24)20-13-18(23)27-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,24).
What are the key properties of methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate?
methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate has a molecular weight of 371.39 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate is sourced from PubChem (CID 87015466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).